Drug Design Laboratory



Dipartimento di Scienze Farmaceutiche
Università degli Studi di Milano
Via Luigi Mangiagalli, 25
I-20133 Milano - Italy


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Introducing VEGA ZZ 2.3.0
November 28, 2008

During the II Congreso de Fisicoquímica Teórica y Computacional (December 2-4, 2008 - Choronì - Aragua - Venezuela), will be introduced the latest 2.3.0 release of our molecular modelling package.  The new features are:

  • Full support for NAMD 2 MD software with integrated graphic interface.
  • InChI loader and saver. Loading an InChI structure without the auxiliary data, it's automatically converted to 3D (VEGA ZZ only). Chirality and E/Z geometry is automatically checked and fixed if wrong.
  • AutoDock 4 PDBQT loader and saver.
  • AutoDock 4 DLG trajectory loader.
  • Mopac loader for geometry in Gaussian Z-matrix format.
  • Command line version: extraction of a molecule from a database (SDF and ZIP).
  • Chiral atom labels.
  • E/Z bond geometry monitors.
  • Remove apolar hydrogen.
  • Molar refractivity calculation (Ghose & Crippen method).
  • ChemSol plug-in for the calculations of solvation free energies.
  • Some bug fixes and other interesting features.


This new release will be available before Christmas.